3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one

C29H29NO5 — CID 155654046

IUPAC3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
SMILESCOc1ccc(C=C2CN(c3ccccc3)CC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H29NO5/c1-32-25-12-10-20(16-27(25)34-3)14-22-18-30(24-8-6-5-7-9-24)19-23(29(22)31)15-21-11-13-26(33-2)28(17-21)35-4/h5-17H,18-19H2,1-4H3
InChIKeyFAXUONHRIHESFN-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.28
Rot. Bonds7

About 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one

3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one (PubChem CID 155654046) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
PubChem CID155654046
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
SMILESCOc1ccc(C=C2CN(c3ccccc3)CC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H29NO5/c1-32-25-12-10-20(16-27(25)34-3)14-22-18-30(24-8-6-5-7-9-24)19-23(29(22)31)15-21-11-13-26(33-2)28(17-21)35-4/h5-17H,18-19H2,1-4H3
InChIKeyFAXUONHRIHESFN-UHFFFAOYSA-N
XLogP5.28
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
CID 155654057
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
(2E,5E)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6255693
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010
(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 21116230

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one?
The IUPAC name of 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one (CID 155654046) is 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one is COc1ccc(C=C2CN(c3ccccc3)CC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one?
The InChIKey is FAXUONHRIHESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-32-25-12-10-20(16-27(25)34-3)14-22-18-30(24-8-6-5-7-9-24)19-23(29(22)31)15-21-11-13-26(33-2)28(17-21)35-4/h5-17H,18-19H2,1-4H3.
What are the key properties of 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one?
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one has a molecular weight of 471.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one is sourced from PubChem (CID 155654046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).